REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3cjt_1_J DATA FIRST_RESID 2 DATA SEQUENCE KKVVAVVKLQ LPAGKATPAP PVGPALGQHG ANIMEFVKAF NAATANMGDA DATA SEQUENCE IVPVEITIYA DRSFTFVTKT PPASYLIRKA AGLEKGAHKP GREKVGRXXX DATA SEQUENCE XXXXEIAKQK MPXXXXXXLE AAARMIAGSA RSMGVEVVGA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.706 176.600 0.177 0.000 0.988 2 K CA 0.000 56.292 56.287 0.009 0.000 0.838 2 K CB 0.000 32.344 32.500 -0.260 0.000 1.064 3 K N 1.965 122.506 120.400 0.234 0.000 2.292 3 K HA 0.436 4.756 4.320 0.000 0.000 0.257 3 K C -0.412 176.295 176.600 0.179 0.000 0.940 3 K CA -1.035 55.353 56.287 0.167 0.000 0.811 3 K CB 2.410 34.962 32.500 0.088 0.000 1.120 3 K HN 0.140 nan 8.250 nan 0.000 0.428 4 V N 3.725 123.664 119.914 0.041 0.000 2.508 4 V HA -0.024 4.096 4.120 0.000 0.000 0.281 4 V C 1.336 177.338 176.094 -0.153 0.000 1.041 4 V CA -0.088 62.096 62.300 -0.194 0.000 1.016 4 V CB 0.962 32.658 31.823 -0.212 0.000 0.984 4 V HN 0.758 nan 8.190 nan 0.000 0.478 5 V N 2.068 121.855 119.914 -0.211 0.000 3.125 5 V HA 0.674 4.794 4.120 0.000 0.000 0.249 5 V C 0.687 176.600 176.094 -0.301 0.000 1.113 5 V CA 0.824 63.017 62.300 -0.178 0.000 1.106 5 V CB 0.069 31.825 31.823 -0.112 0.000 0.768 5 V HN 0.945 nan 8.190 nan 0.000 0.468 6 A N -0.381 122.195 122.820 -0.408 0.000 2.540 6 A HA 0.752 5.072 4.320 0.000 0.000 0.297 6 A C -1.239 176.157 177.584 -0.314 0.000 1.056 6 A CA -0.341 51.425 52.037 -0.451 0.000 0.700 6 A CB 2.024 20.442 19.000 -0.970 0.000 1.280 6 A HN 0.393 nan 8.150 nan 0.000 0.398 7 V N 2.382 122.174 119.914 -0.205 0.000 2.378 7 V HA 0.480 4.600 4.120 0.000 0.000 0.288 7 V C -0.426 175.601 176.094 -0.111 0.000 1.016 7 V CA -0.523 61.692 62.300 -0.142 0.000 0.840 7 V CB 1.416 33.183 31.823 -0.094 0.000 0.994 7 V HN 0.689 nan 8.190 nan 0.000 0.431 8 V N 5.775 125.619 119.914 -0.116 0.000 2.370 8 V HA 0.425 4.545 4.120 0.000 0.000 0.283 8 V C 0.101 176.139 176.094 -0.092 0.000 1.023 8 V CA -0.848 61.387 62.300 -0.109 0.000 0.857 8 V CB 1.578 33.310 31.823 -0.152 0.000 0.985 8 V HN 0.758 nan 8.190 nan 0.000 0.443 9 K N 6.221 126.582 120.400 -0.065 0.000 2.263 9 K HA 0.697 5.017 4.320 0.000 0.000 0.272 9 K C -1.084 175.484 176.600 -0.052 0.000 1.033 9 K CA -0.360 55.903 56.287 -0.039 0.000 0.884 9 K CB 1.525 34.014 32.500 -0.019 0.000 1.107 9 K HN 0.507 nan 8.250 nan 0.000 0.460 10 L N 1.748 122.940 121.223 -0.052 0.000 2.279 10 L HA 0.471 4.811 4.340 0.000 0.000 0.262 10 L C -0.381 176.475 176.870 -0.023 0.000 1.019 10 L CA -1.138 53.663 54.840 -0.065 0.000 0.823 10 L CB 2.027 44.008 42.059 -0.132 0.000 1.358 10 L HN 0.431 nan 8.230 nan 0.000 0.432 11 Q N 1.925 121.706 119.800 -0.032 0.000 2.304 11 Q HA 0.701 5.041 4.340 0.000 0.000 0.270 11 Q C -1.564 174.413 176.000 -0.037 0.000 1.035 11 Q CA -0.499 55.298 55.803 -0.009 0.000 0.781 11 Q CB 3.141 31.876 28.738 -0.006 0.000 1.261 11 Q HN 0.429 nan 8.270 nan 0.000 0.444 12 L N 2.536 123.752 121.223 -0.012 0.000 2.371 12 L HA 0.629 4.969 4.340 0.000 0.000 0.262 12 L C -2.491 174.427 176.870 0.080 0.000 1.006 12 L CA -2.509 52.304 54.840 -0.046 0.000 0.818 12 L CB 2.420 44.274 42.059 -0.342 0.000 1.354 12 L HN 0.375 nan 8.230 nan 0.000 0.415 13 P HA 0.177 nan 4.420 nan 0.000 0.281 13 P C -0.669 176.737 177.300 0.177 0.000 1.252 13 P CA -0.392 62.750 63.100 0.069 0.000 0.778 13 P CB 0.990 32.710 31.700 0.034 0.000 0.895 14 A N 3.503 126.385 122.820 0.103 0.000 2.584 14 A HA 0.356 4.676 4.320 0.000 0.000 0.239 14 A C 1.644 179.250 177.584 0.037 0.000 1.043 14 A CA 0.917 52.977 52.037 0.038 0.000 0.756 14 A CB -1.481 17.498 19.000 -0.034 0.000 0.963 14 A HN 0.911 nan 8.150 nan 0.000 0.511 15 G N 0.652 109.442 108.800 -0.017 0.000 2.189 15 G HA2 -0.008 3.953 3.960 0.000 0.000 0.267 15 G HA3 -0.008 3.953 3.960 0.000 0.000 0.267 15 G C 0.625 175.565 174.900 0.067 0.000 0.975 15 G CA 1.323 46.419 45.100 -0.006 0.000 0.644 15 G HN 2.049 nan 8.290 nan 0.000 0.537 16 K N -1.188 119.299 120.400 0.144 0.000 2.619 16 K HA 0.880 5.200 4.320 0.000 0.000 0.201 16 K C 0.704 177.352 176.600 0.081 0.000 1.090 16 K CA 1.283 57.625 56.287 0.092 0.000 1.063 16 K CB 0.182 32.717 32.500 0.058 0.000 0.810 16 K HN 2.014 nan 8.250 nan 0.000 0.506 17 A N 1.404 124.297 122.820 0.122 0.000 2.531 17 A HA 0.522 4.842 4.320 0.000 0.000 0.236 17 A C 0.816 178.389 177.584 -0.018 0.000 1.062 17 A CA 0.992 53.005 52.037 -0.041 0.000 0.760 17 A CB -0.249 18.634 19.000 -0.195 0.000 0.995 17 A HN 0.997 nan 8.150 nan 0.000 0.501 18 T N -1.012 113.521 114.554 -0.035 0.000 2.865 18 T HA 0.713 5.063 4.350 0.000 0.000 0.294 18 T C -2.565 172.123 174.700 -0.021 0.000 1.119 18 T CA -1.317 60.772 62.100 -0.018 0.000 1.007 18 T CB 1.963 70.823 68.868 -0.014 0.000 1.225 18 T HN 0.315 nan 8.240 nan 0.000 0.515 19 P HA 0.273 nan 4.420 nan 0.000 0.245 19 P C 0.543 177.825 177.300 -0.031 0.000 1.212 19 P CA -0.052 63.038 63.100 -0.017 0.000 0.774 19 P CB -0.476 31.219 31.700 -0.007 0.000 0.999 20 A N 1.371 124.173 122.820 -0.031 0.000 2.327 20 A HA 0.410 4.730 4.320 0.000 0.000 0.255 20 A C -2.210 175.345 177.584 -0.048 0.000 1.099 20 A CA -1.308 50.708 52.037 -0.035 0.000 0.801 20 A CB -1.186 17.797 19.000 -0.027 0.000 1.062 20 A HN 0.024 nan 8.150 nan 0.000 0.496 21 P HA 0.082 nan 4.420 nan 0.000 0.266 21 P C -1.767 175.496 177.300 -0.061 0.000 1.195 21 P CA -0.517 62.548 63.100 -0.058 0.000 0.768 21 P CB 0.153 31.824 31.700 -0.048 0.000 0.838 22 P HA 0.004 nan 4.420 nan 0.000 0.245 22 P C 1.095 178.323 177.300 -0.121 0.000 1.203 22 P CA 0.448 63.493 63.100 -0.092 0.000 0.792 22 P CB 0.206 31.849 31.700 -0.096 0.000 0.997 23 V N 1.204 121.044 119.914 -0.124 0.000 2.261 23 V HA -0.178 3.942 4.120 0.000 0.000 0.246 23 V C 2.810 178.818 176.094 -0.143 0.000 1.047 23 V CA 2.500 64.707 62.300 -0.155 0.000 1.015 23 V CB -1.715 30.056 31.823 -0.086 0.000 0.642 23 V HN 0.182 nan 8.190 nan 0.000 0.446 24 G N 1.345 110.088 108.800 -0.096 0.000 2.628 24 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 24 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 24 G C 0.126 174.968 174.900 -0.097 0.000 1.240 24 G CA 1.436 46.486 45.100 -0.083 0.000 0.792 24 G HN 0.567 nan 8.290 nan 0.000 0.593 25 P HA -0.029 nan 4.420 nan 0.000 0.217 25 P C 1.965 179.192 177.300 -0.121 0.000 1.150 25 P CA 2.030 65.071 63.100 -0.098 0.000 0.832 25 P CB -0.184 31.466 31.700 -0.083 0.000 0.787 26 A N -0.645 122.097 122.820 -0.131 0.000 1.898 26 A HA -0.097 4.223 4.320 0.000 0.000 0.216 26 A C 2.216 179.724 177.584 -0.127 0.000 1.181 26 A CA 1.333 53.291 52.037 -0.131 0.000 0.620 26 A CB -1.355 17.550 19.000 -0.158 0.000 0.819 26 A HN 0.094 nan 8.150 nan 0.000 0.442 27 L N -0.587 120.521 121.223 -0.192 0.000 2.102 27 L HA 0.131 4.471 4.340 0.000 0.000 0.202 27 L C 2.774 179.571 176.870 -0.123 0.000 1.076 27 L CA 1.656 56.374 54.840 -0.204 0.000 0.761 27 L CB -1.160 40.690 42.059 -0.348 0.000 0.921 27 L HN 0.370 nan 8.230 nan 0.000 0.444 28 G N -1.104 107.624 108.800 -0.121 0.000 2.503 28 G HA2 -0.408 3.552 3.960 0.000 0.000 0.221 28 G HA3 -0.408 3.552 3.960 0.000 0.000 0.221 28 G C 1.501 176.328 174.900 -0.122 0.000 1.131 28 G CA 1.099 46.142 45.100 -0.094 0.000 0.756 28 G HN 0.472 nan 8.290 nan 0.000 0.572 29 Q N -0.538 119.146 119.800 -0.194 0.000 2.152 29 Q HA -0.204 4.136 4.340 0.000 0.000 0.206 29 Q C 1.655 177.380 176.000 -0.458 0.000 0.985 29 Q CA 1.500 57.093 55.803 -0.351 0.000 0.863 29 Q CB -0.122 28.328 28.738 -0.481 0.000 0.904 29 Q HN 0.681 nan 8.270 nan 0.000 0.422 30 H N -2.391 116.642 119.070 -0.063 0.000 2.594 30 H HA 0.243 4.799 4.556 0.000 0.000 0.279 30 H C 0.927 176.242 175.328 -0.021 0.000 1.042 30 H CA 0.616 56.639 56.048 -0.043 0.000 1.177 30 H CB 1.265 30.992 29.762 -0.058 0.000 1.524 30 H HN 0.482 nan 8.280 nan 0.000 0.537 31 G N 1.299 110.119 108.800 0.034 0.000 2.148 31 G HA2 -0.278 3.682 3.960 0.000 0.000 0.254 31 G HA3 -0.278 3.682 3.960 0.000 0.000 0.254 31 G C 0.615 175.551 174.900 0.059 0.000 0.981 31 G CA 0.270 45.391 45.100 0.035 0.000 0.670 31 G HN 0.679 nan 8.290 nan 0.000 0.528 32 A N -0.202 122.643 122.820 0.042 0.000 2.425 32 A HA 0.515 4.835 4.320 0.000 0.000 0.242 32 A C 0.830 178.424 177.584 0.017 0.000 1.077 32 A CA 0.325 52.388 52.037 0.044 0.000 0.781 32 A CB 0.252 19.170 19.000 -0.137 0.000 1.020 32 A HN 0.656 nan 8.150 nan 0.000 0.494 33 N N 1.837 120.633 118.700 0.161 0.000 2.434 33 N HA 0.044 4.784 4.740 0.000 0.000 0.273 33 N C 1.033 176.595 175.510 0.086 0.000 1.210 33 N CA 0.070 53.228 53.050 0.179 0.000 0.992 33 N CB -0.332 38.349 38.487 0.323 0.000 1.355 33 N HN 0.579 nan 8.380 nan 0.000 0.495 34 I N 2.102 122.675 120.570 0.005 0.000 2.145 34 I HA -0.345 3.825 4.170 0.000 0.000 0.244 34 I C 2.147 178.312 176.117 0.079 0.000 1.075 34 I CA 1.083 62.380 61.300 -0.005 0.000 1.332 34 I CB -0.118 37.871 38.000 -0.019 0.000 1.033 34 I HN 0.474 nan 8.210 nan 0.000 0.410 35 M N -0.006 119.643 119.600 0.081 0.000 2.200 35 M HA -0.162 4.318 4.480 0.000 0.000 0.265 35 M C 2.227 178.596 176.300 0.115 0.000 1.066 35 M CA 1.571 56.918 55.300 0.079 0.000 1.127 35 M CB -0.988 31.647 32.600 0.059 0.000 1.379 35 M HN 0.158 nan 8.290 nan 0.000 0.420 36 E N -0.054 120.257 120.200 0.185 0.000 2.085 36 E HA -0.224 4.126 4.350 0.000 0.000 0.194 36 E C 1.857 178.662 176.600 0.342 0.000 0.994 36 E CA 1.468 58.027 56.400 0.264 0.000 0.801 36 E CB -0.524 29.385 29.700 0.349 0.000 0.743 36 E HN 0.372 nan 8.360 nan 0.000 0.453 37 F N 0.182 120.260 119.950 0.214 0.000 2.075 37 F HA -0.181 4.346 4.527 0.000 0.000 0.297 37 F C 2.043 177.817 175.800 -0.043 0.000 1.113 37 F CA 1.565 59.581 58.000 0.027 0.000 1.218 37 F CB -0.657 38.116 39.000 -0.380 0.000 0.984 37 F HN -0.049 nan 8.300 nan 0.000 0.472 38 V N 0.910 120.755 119.914 -0.115 0.000 2.252 38 V HA -0.397 3.723 4.120 0.000 0.000 0.249 38 V C 2.464 178.483 176.094 -0.125 0.000 1.056 38 V CA 2.586 64.789 62.300 -0.162 0.000 1.022 38 V CB -0.836 30.977 31.823 -0.017 0.000 0.641 38 V HN 0.308 nan 8.190 nan 0.000 0.445 39 K N -0.120 120.256 120.400 -0.040 0.000 2.026 39 K HA -0.131 4.189 4.320 0.000 0.000 0.208 39 K C 2.304 178.894 176.600 -0.016 0.000 1.048 39 K CA 1.570 57.853 56.287 -0.007 0.000 0.929 39 K CB -0.474 32.045 32.500 0.033 0.000 0.713 39 K HN 0.486 nan 8.250 nan 0.000 0.439 40 A N 0.807 123.628 122.820 0.003 0.000 1.898 40 A HA -0.158 4.162 4.320 0.000 0.000 0.216 40 A C 2.013 179.601 177.584 0.006 0.000 1.181 40 A CA 1.125 53.217 52.037 0.092 0.000 0.620 40 A CB -0.697 18.494 19.000 0.318 0.000 0.819 40 A HN 0.382 nan 8.150 nan 0.000 0.442 41 F N 1.679 121.279 119.950 -0.582 0.000 2.095 41 F HA -0.233 4.294 4.527 0.000 0.000 0.298 41 F C 1.979 177.618 175.800 -0.267 0.000 1.104 41 F CA 2.200 59.792 58.000 -0.680 0.000 1.232 41 F CB -0.242 37.969 39.000 -1.315 0.000 0.987 41 F HN 0.211 nan 8.300 nan 0.000 0.475 42 N N 0.919 119.534 118.700 -0.142 0.000 2.223 42 N HA -0.135 4.605 4.740 0.000 0.000 0.185 42 N C 1.991 177.411 175.510 -0.150 0.000 1.016 42 N CA 1.363 54.328 53.050 -0.141 0.000 0.863 42 N CB -0.856 37.627 38.487 -0.007 0.000 0.983 42 N HN 0.464 nan 8.380 nan 0.000 0.429 43 A N 1.004 123.769 122.820 -0.092 0.000 1.902 43 A HA 0.057 4.377 4.320 0.000 0.000 0.217 43 A C 2.305 179.844 177.584 -0.076 0.000 1.181 43 A CA 1.816 53.819 52.037 -0.055 0.000 0.623 43 A CB -0.798 18.197 19.000 -0.008 0.000 0.818 43 A HN 0.300 nan 8.150 nan 0.000 0.443 44 A N -0.658 122.113 122.820 -0.083 0.000 2.067 44 A HA 0.032 4.352 4.320 0.000 0.000 0.219 44 A C 1.938 179.419 177.584 -0.173 0.000 1.158 44 A CA 2.051 54.043 52.037 -0.075 0.000 0.661 44 A CB -0.753 18.280 19.000 0.054 0.000 0.801 44 A HN 0.861 nan 8.150 nan 0.000 0.452 45 T N -4.871 109.500 114.554 -0.305 0.000 3.252 45 T HA 0.587 4.937 4.350 0.000 0.000 0.286 45 T C 1.220 175.804 174.700 -0.192 0.000 1.013 45 T CA 0.625 62.535 62.100 -0.316 0.000 0.914 45 T CB 0.390 68.891 68.868 -0.611 0.000 1.131 45 T HN 0.368 nan 8.240 nan 0.000 0.529 46 A N 2.656 125.396 122.820 -0.133 0.000 1.969 46 A HA -0.000 4.320 4.320 0.000 0.000 0.218 46 A C 2.057 179.610 177.584 -0.052 0.000 1.169 46 A CA 0.956 52.946 52.037 -0.079 0.000 0.635 46 A CB -0.407 18.559 19.000 -0.058 0.000 0.810 46 A HN 0.539 nan 8.150 nan 0.000 0.445 47 N N -0.742 117.928 118.700 -0.050 0.000 2.322 47 N HA 0.163 4.903 4.740 0.000 0.000 0.194 47 N C 0.719 176.216 175.510 -0.021 0.000 1.126 47 N CA 0.279 53.312 53.050 -0.029 0.000 0.845 47 N CB 0.240 38.713 38.487 -0.024 0.000 0.976 47 N HN 0.527 nan 8.380 nan 0.000 0.475 48 M N -0.298 119.283 119.600 -0.032 0.000 2.453 48 M HA 0.173 4.653 4.480 0.000 0.000 0.239 48 M C 1.143 177.447 176.300 0.008 0.000 1.151 48 M CA -0.181 55.109 55.300 -0.016 0.000 0.989 48 M CB 0.303 32.878 32.600 -0.042 0.000 1.548 48 M HN 0.129 nan 8.290 nan 0.000 0.479 49 G N 1.603 110.408 108.800 0.008 0.000 2.583 49 G HA2 -0.280 3.680 3.960 0.000 0.000 0.292 49 G HA3 -0.280 3.680 3.960 0.000 0.000 0.292 49 G C 0.042 174.959 174.900 0.029 0.000 1.203 49 G CA 0.403 45.519 45.100 0.026 0.000 0.987 49 G HN 0.465 nan 8.290 nan 0.000 0.554 50 D N 1.966 122.401 120.400 0.058 0.000 2.424 50 D HA 0.515 5.155 4.640 0.000 0.000 0.220 50 D C 1.281 177.598 176.300 0.027 0.000 1.150 50 D CA 0.704 54.737 54.000 0.054 0.000 0.831 50 D CB 0.160 41.004 40.800 0.075 0.000 0.981 50 D HN 0.830 nan 8.370 nan 0.000 0.500 51 A N 0.651 123.473 122.820 0.003 0.000 2.507 51 A HA 0.161 4.481 4.320 0.000 0.000 0.235 51 A C 0.550 177.917 177.584 -0.362 0.000 1.070 51 A CA -0.003 51.903 52.037 -0.218 0.000 0.768 51 A CB 0.158 19.129 19.000 -0.049 0.000 1.011 51 A HN 0.199 nan 8.150 nan 0.000 0.502 52 I N 1.346 121.474 120.570 -0.737 0.000 2.496 52 I HA 0.201 4.371 4.170 0.000 0.000 0.285 52 I C -0.433 175.580 176.117 -0.173 0.000 1.080 52 I CA 0.109 61.181 61.300 -0.379 0.000 1.404 52 I CB 0.973 38.735 38.000 -0.396 0.000 1.403 52 I HN 0.236 nan 8.210 nan 0.000 0.539 53 V N 8.455 128.372 119.914 0.004 0.000 2.376 53 V HA 0.298 4.418 4.120 0.000 0.000 0.287 53 V C -2.293 173.892 176.094 0.152 0.000 1.015 53 V CA -1.835 60.530 62.300 0.108 0.000 0.834 53 V CB 1.366 33.310 31.823 0.201 0.000 1.001 53 V HN 0.565 nan 8.190 nan 0.000 0.428 54 P HA 0.249 nan 4.420 nan 0.000 0.271 54 P C -0.812 176.598 177.300 0.183 0.000 1.216 54 P CA 0.128 63.293 63.100 0.109 0.000 0.771 54 P CB 1.259 33.005 31.700 0.077 0.000 0.864 55 V N 3.009 123.030 119.914 0.179 0.000 2.733 55 V HA 0.343 4.463 4.120 0.000 0.000 0.306 55 V C -1.065 175.129 176.094 0.166 0.000 1.084 55 V CA -0.634 61.827 62.300 0.268 0.000 0.905 55 V CB 2.030 34.115 31.823 0.436 0.000 1.010 55 V HN 0.405 nan 8.190 nan 0.000 0.424 56 E N 5.093 125.415 120.200 0.202 0.000 2.129 56 E HA 0.558 4.908 4.350 0.000 0.000 0.268 56 E C -1.424 175.274 176.600 0.164 0.000 0.900 56 E CA -0.622 55.850 56.400 0.121 0.000 0.755 56 E CB 1.698 31.456 29.700 0.098 0.000 1.117 56 E HN 0.606 nan 8.360 nan 0.000 0.410 57 I N 2.816 123.410 120.570 0.038 0.000 2.330 57 I HA 0.185 4.355 4.170 0.000 0.000 0.289 57 I C -0.047 176.062 176.117 -0.014 0.000 1.001 57 I CA -0.317 61.007 61.300 0.040 0.000 1.193 57 I CB 1.824 39.665 38.000 -0.266 0.000 1.345 57 I HN 0.267 nan 8.210 nan 0.000 0.461 58 T N 7.264 121.849 114.554 0.052 0.000 2.733 58 T HA 0.627 4.977 4.350 0.000 0.000 0.294 58 T C 0.100 174.690 174.700 -0.183 0.000 0.956 58 T CA -0.204 61.825 62.100 -0.118 0.000 0.987 58 T CB 0.172 68.985 68.868 -0.091 0.000 0.920 58 T HN 0.260 nan 8.240 nan 0.000 0.470 59 I N 3.197 123.573 120.570 -0.324 0.000 2.493 59 I HA 0.493 4.663 4.170 0.000 0.000 0.298 59 I C -0.671 175.203 176.117 -0.404 0.000 0.998 59 I CA -1.082 60.091 61.300 -0.213 0.000 1.137 59 I CB 1.353 39.270 38.000 -0.138 0.000 1.310 59 I HN 0.520 nan 8.210 nan 0.000 0.445 60 Y N 2.175 122.507 120.300 0.053 0.000 2.631 60 Y HA 0.490 5.040 4.550 0.000 0.000 0.328 60 Y C 1.207 177.129 175.900 0.037 0.000 1.118 60 Y CA -0.620 57.500 58.100 0.033 0.000 1.206 60 Y CB 1.391 39.875 38.460 0.040 0.000 1.337 60 Y HN 0.588 nan 8.280 nan 0.000 0.515 61 A N 0.018 122.964 122.820 0.209 0.000 2.067 61 A HA -0.134 4.186 4.320 0.000 0.000 0.219 61 A C 1.205 178.857 177.584 0.113 0.000 1.158 61 A CA 1.761 53.872 52.037 0.123 0.000 0.661 61 A CB -0.699 18.358 19.000 0.096 0.000 0.801 61 A HN 0.773 nan 8.150 nan 0.000 0.452 62 D N -2.163 118.314 120.400 0.128 0.000 2.368 62 D HA 0.133 4.773 4.640 0.000 0.000 0.218 62 D C 0.759 177.130 176.300 0.120 0.000 1.112 62 D CA -0.059 54.001 54.000 0.100 0.000 0.834 62 D CB -0.228 40.615 40.800 0.071 0.000 0.953 62 D HN 0.477 nan 8.370 nan 0.000 0.505 63 R N -1.034 119.560 120.500 0.157 0.000 3.426 63 R HA -0.145 4.195 4.340 0.000 0.000 0.478 63 R C 0.415 176.878 176.300 0.271 0.000 0.673 63 R CA 0.963 57.173 56.100 0.183 0.000 1.455 63 R CB -2.513 27.874 30.300 0.145 0.000 2.122 63 R HN 0.378 nan 8.270 nan 0.000 0.418 64 S N 1.163 117.012 115.700 0.248 0.000 2.580 64 S HA 0.486 4.956 4.470 0.000 0.000 0.266 64 S C 0.099 174.969 174.600 0.450 0.000 1.354 64 S CA 0.052 58.402 58.200 0.250 0.000 1.008 64 S CB 0.574 63.833 63.200 0.098 0.000 0.898 64 S HN 0.407 nan 8.310 nan 0.000 0.555 65 F N -2.050 118.061 119.950 0.268 0.000 2.693 65 F HA 0.788 5.315 4.527 0.000 0.000 0.309 65 F C -0.641 175.342 175.800 0.305 0.000 1.129 65 F CA -0.636 57.532 58.000 0.281 0.000 0.948 65 F CB 1.197 40.296 39.000 0.165 0.000 1.315 65 F HN 0.857 nan 8.300 nan 0.000 0.447 66 T N -0.290 114.534 114.554 0.450 0.000 2.887 66 T HA 0.877 5.227 4.350 0.000 0.000 0.292 66 T C -1.209 173.828 174.700 0.562 0.000 1.087 66 T CA -0.734 61.571 62.100 0.342 0.000 1.009 66 T CB 2.281 71.259 68.868 0.183 0.000 1.203 66 T HN 1.347 nan 8.240 nan 0.000 0.518 67 F N -0.995 119.148 119.950 0.323 0.000 2.631 67 F HA 0.835 5.362 4.527 0.000 0.000 0.308 67 F C -2.016 173.921 175.800 0.227 0.000 1.097 67 F CA -1.415 56.777 58.000 0.319 0.000 0.952 67 F CB 1.193 40.514 39.000 0.534 0.000 1.307 67 F HN 0.520 nan 8.300 nan 0.000 0.450 68 V N 1.514 121.597 119.914 0.281 0.000 2.656 68 V HA 0.684 4.804 4.120 0.000 0.000 0.307 68 V C -0.256 176.026 176.094 0.313 0.000 1.051 68 V CA -0.396 61.991 62.300 0.146 0.000 0.893 68 V CB 2.059 33.932 31.823 0.083 0.000 0.999 68 V HN 1.086 nan 8.190 nan 0.000 0.426 69 T N 1.706 116.415 114.554 0.258 0.000 2.929 69 T HA 0.700 5.050 4.350 0.000 0.000 0.284 69 T C -0.502 174.283 174.700 0.142 0.000 1.014 69 T CA -0.890 61.364 62.100 0.258 0.000 1.051 69 T CB 2.038 71.047 68.868 0.234 0.000 1.028 69 T HN 0.478 nan 8.240 nan 0.000 0.485 70 K N 0.990 121.468 120.400 0.129 0.000 2.316 70 K HA 0.534 4.854 4.320 0.000 0.000 0.234 70 K C 0.253 176.895 176.600 0.068 0.000 1.054 70 K CA -0.729 55.610 56.287 0.085 0.000 0.879 70 K CB 1.388 33.937 32.500 0.081 0.000 1.252 70 K HN 0.922 nan 8.250 nan 0.000 0.471 71 T N -0.168 114.420 114.554 0.057 0.000 2.899 71 T HA 0.284 4.634 4.350 0.000 0.000 0.295 71 T C -2.423 172.314 174.700 0.062 0.000 1.033 71 T CA -1.529 60.605 62.100 0.056 0.000 1.084 71 T CB 0.357 69.257 68.868 0.054 0.000 0.979 71 T HN 0.134 nan 8.240 nan 0.000 0.532 72 P HA 0.216 nan 4.420 nan 0.000 0.267 72 P C -2.403 174.963 177.300 0.109 0.000 1.200 72 P CA -1.130 62.011 63.100 0.069 0.000 0.772 72 P CB -0.777 31.009 31.700 0.144 0.000 0.855 73 P HA -0.155 nan 4.420 nan 0.000 0.266 73 P C 0.665 178.047 177.300 0.136 0.000 1.180 73 P CA 0.643 63.807 63.100 0.108 0.000 0.765 73 P CB 0.262 32.026 31.700 0.107 0.000 0.806 74 A N 3.041 125.916 122.820 0.092 0.000 1.883 74 A HA -0.224 4.096 4.320 0.000 0.000 0.217 74 A C 2.196 179.823 177.584 0.071 0.000 1.186 74 A CA 2.475 54.556 52.037 0.073 0.000 0.624 74 A CB -1.755 17.275 19.000 0.049 0.000 0.822 74 A HN 0.632 nan 8.150 nan 0.000 0.444 75 S N -1.533 114.213 115.700 0.078 0.000 2.382 75 S HA -0.258 4.212 4.470 0.000 0.000 0.228 75 S C 1.923 176.570 174.600 0.078 0.000 1.027 75 S CA 1.482 59.722 58.200 0.066 0.000 0.991 75 S CB -0.894 62.346 63.200 0.067 0.000 0.823 75 S HN 0.656 nan 8.310 nan 0.000 0.469 76 Y N 2.399 122.712 120.300 0.022 0.000 2.224 76 Y HA -0.005 4.545 4.550 0.000 0.000 0.289 76 Y C 1.913 177.826 175.900 0.021 0.000 1.146 76 Y CA 1.294 59.408 58.100 0.024 0.000 1.182 76 Y CB -0.376 38.102 38.460 0.028 0.000 0.983 76 Y HN 0.211 nan 8.280 nan 0.000 0.524 77 L N -0.799 120.413 121.223 -0.018 0.000 2.095 77 L HA -0.152 4.188 4.340 0.000 0.000 0.204 77 L C 2.353 179.153 176.870 -0.117 0.000 1.080 77 L CA 1.101 55.891 54.840 -0.084 0.000 0.759 77 L CB -0.505 41.577 42.059 0.038 0.000 0.914 77 L HN 0.175 nan 8.230 nan 0.000 0.439 78 I N -0.327 120.205 120.570 -0.063 0.000 2.127 78 I HA -0.324 3.846 4.170 0.000 0.000 0.241 78 I C 2.792 178.857 176.117 -0.086 0.000 1.075 78 I CA 1.457 62.725 61.300 -0.054 0.000 1.334 78 I CB -0.313 37.675 38.000 -0.022 0.000 1.040 78 I HN 0.152 nan 8.210 nan 0.000 0.405 79 R N 0.586 121.019 120.500 -0.112 0.000 2.080 79 R HA -0.232 4.108 4.340 0.000 0.000 0.236 79 R C 2.357 178.557 176.300 -0.167 0.000 1.137 79 R CA 1.736 57.766 56.100 -0.117 0.000 0.943 79 R CB -0.329 29.912 30.300 -0.098 0.000 0.846 79 R HN 0.135 nan 8.270 nan 0.000 0.431 80 K N 0.584 120.800 120.400 -0.308 0.000 2.057 80 K HA -0.072 4.248 4.320 0.000 0.000 0.207 80 K C 1.804 178.310 176.600 -0.157 0.000 1.049 80 K CA 1.594 57.707 56.287 -0.289 0.000 0.931 80 K CB -0.181 32.015 32.500 -0.507 0.000 0.714 80 K HN 0.190 nan 8.250 nan 0.000 0.440 81 A N -0.290 122.449 122.820 -0.135 0.000 2.121 81 A HA 0.117 4.437 4.320 0.000 0.000 0.218 81 A C 1.816 179.367 177.584 -0.055 0.000 1.154 81 A CA 1.422 53.414 52.037 -0.076 0.000 0.679 81 A CB -0.389 18.576 19.000 -0.059 0.000 0.795 81 A HN 0.368 nan 8.150 nan 0.000 0.458 82 A N -2.120 120.664 122.820 -0.059 0.000 2.503 82 A HA 0.479 4.799 4.320 0.000 0.000 0.263 82 A C 1.540 179.105 177.584 -0.032 0.000 1.258 82 A CA 0.886 52.901 52.037 -0.038 0.000 0.936 82 A CB -0.658 18.323 19.000 -0.032 0.000 1.070 82 A HN 1.712 nan 8.150 nan 0.000 0.522 83 G N -0.514 108.262 108.800 -0.040 0.000 2.184 83 G HA2 -0.220 3.740 3.960 0.000 0.000 0.264 83 G HA3 -0.220 3.740 3.960 0.000 0.000 0.264 83 G C 0.206 175.092 174.900 -0.023 0.000 0.975 83 G CA 0.266 45.349 45.100 -0.029 0.000 0.642 83 G HN 0.460 nan 8.290 nan 0.000 0.536 84 L N 0.940 122.146 121.223 -0.027 0.000 2.562 84 L HA 0.408 4.748 4.340 0.000 0.000 0.271 84 L C 0.559 177.423 176.870 -0.010 0.000 1.167 84 L CA 0.687 55.522 54.840 -0.007 0.000 0.917 84 L CB 0.765 42.819 42.059 -0.009 0.000 1.187 84 L HN 0.429 nan 8.230 nan 0.000 0.482 85 E N 4.344 124.550 120.200 0.010 0.000 2.308 85 E HA 0.185 4.535 4.350 0.000 0.000 0.275 85 E C -1.117 175.480 176.600 -0.003 0.000 0.890 85 E CA -0.863 55.535 56.400 -0.003 0.000 0.754 85 E CB 2.292 31.977 29.700 -0.024 0.000 1.207 85 E HN 0.390 nan 8.360 nan 0.000 0.426 86 K N 2.411 122.816 120.400 0.008 0.000 2.350 86 K HA 0.465 4.785 4.320 0.000 0.000 0.279 86 K C -0.245 176.317 176.600 -0.062 0.000 1.027 86 K CA 0.660 56.946 56.287 -0.003 0.000 0.969 86 K CB 0.709 33.225 32.500 0.027 0.000 0.954 86 K HN 0.697 nan 8.250 nan 0.000 0.474 87 G N 1.589 110.313 108.800 -0.127 0.000 2.336 87 G HA2 0.354 4.314 3.960 0.000 0.000 0.286 87 G HA3 0.354 4.314 3.960 0.000 0.000 0.286 87 G C -1.602 173.163 174.900 -0.225 0.000 1.269 87 G CA -0.383 44.628 45.100 -0.148 0.000 0.873 87 G HN 0.728 nan 8.290 nan 0.000 0.494 88 A N -0.236 122.480 122.820 -0.174 0.000 2.462 88 A HA 0.571 4.891 4.320 0.000 0.000 0.243 88 A C -0.263 177.164 177.584 -0.262 0.000 1.076 88 A CA 0.053 52.007 52.037 -0.138 0.000 0.773 88 A CB -0.035 18.928 19.000 -0.063 0.000 1.010 88 A HN 0.686 nan 8.150 nan 0.000 0.493 89 H N 2.291 121.363 119.070 0.004 0.000 2.697 89 H HA 0.236 4.792 4.556 0.000 0.000 0.270 89 H C -0.412 174.917 175.328 0.002 0.000 1.188 89 H CA -0.671 55.379 56.048 0.003 0.000 1.322 89 H CB 0.789 30.553 29.762 0.003 0.000 1.405 89 H HN 0.553 nan 8.280 nan 0.000 0.502 90 K N 3.015 123.466 120.400 0.086 0.000 2.414 90 K HA 0.131 4.451 4.320 0.000 0.000 0.272 90 K C -1.994 174.638 176.600 0.054 0.000 0.993 90 K CA -1.196 55.122 56.287 0.053 0.000 0.964 90 K CB -0.030 32.487 32.500 0.029 0.000 0.925 90 K HN 0.370 nan 8.250 nan 0.000 0.487 91 P HA 0.179 nan 4.420 nan 0.000 0.267 91 P C 0.125 177.439 177.300 0.023 0.000 1.200 91 P CA 0.413 63.528 63.100 0.026 0.000 0.772 91 P CB 0.520 32.231 31.700 0.018 0.000 0.855 92 G N 0.834 109.645 108.800 0.018 0.000 2.482 92 G HA2 -0.155 3.805 3.960 0.000 0.000 0.214 92 G HA3 -0.155 3.805 3.960 0.000 0.000 0.214 92 G C -0.622 174.289 174.900 0.017 0.000 1.271 92 G CA -0.829 44.280 45.100 0.015 0.000 0.944 92 G HN 0.701 nan 8.290 nan 0.000 0.568 93 R N 1.491 122.000 120.500 0.015 0.000 2.585 93 R HA 0.344 4.684 4.340 0.000 0.000 0.275 93 R C -0.010 176.304 176.300 0.024 0.000 1.018 93 R CA 0.864 56.973 56.100 0.015 0.000 1.072 93 R CB 0.320 30.627 30.300 0.012 0.000 0.953 93 R HN 0.712 nan 8.270 nan 0.000 0.419 94 E N 2.802 123.016 120.200 0.025 0.000 2.290 94 E HA 0.217 4.567 4.350 0.000 0.000 0.274 94 E C -1.202 175.415 176.600 0.027 0.000 0.889 94 E CA -0.626 55.796 56.400 0.037 0.000 0.760 94 E CB 1.433 31.169 29.700 0.061 0.000 1.206 94 E HN 0.359 nan 8.360 nan 0.000 0.419 95 K N 2.104 122.520 120.400 0.027 0.000 2.205 95 K HA 0.296 4.616 4.320 0.000 0.000 0.279 95 K C -0.233 176.379 176.600 0.020 0.000 1.027 95 K CA -0.641 55.657 56.287 0.018 0.000 0.932 95 K CB 1.664 34.172 32.500 0.013 0.000 1.032 95 K HN 0.246 nan 8.250 nan 0.000 0.466 96 V N 1.958 121.879 119.914 0.012 0.000 3.139 96 V HA 0.023 4.143 4.120 0.000 0.000 0.307 96 V C 0.990 177.089 176.094 0.008 0.000 1.095 96 V CA 0.158 62.464 62.300 0.010 0.000 1.160 96 V CB 1.075 32.901 31.823 0.004 0.000 1.003 96 V HN 0.950 nan 8.190 nan 0.000 0.489 97 G N 3.032 111.835 108.800 0.006 0.000 2.444 97 G HA2 0.609 4.569 3.960 0.000 0.000 0.268 97 G HA3 0.609 4.569 3.960 0.000 0.000 0.268 97 G C -0.364 174.534 174.900 -0.003 0.000 1.203 97 G CA -0.506 44.594 45.100 0.000 0.000 0.835 97 G HN 0.906 nan 8.290 nan 0.000 0.543 107 I N 2.169 122.747 120.570 0.012 0.000 2.423 107 I HA -0.156 4.014 4.170 0.000 0.000 0.254 107 I C 2.433 178.562 176.117 0.020 0.000 1.151 107 I CA 1.378 62.688 61.300 0.018 0.000 1.421 107 I CB -0.219 37.790 38.000 0.015 0.000 1.079 107 I HN 0.461 nan 8.210 nan 0.000 0.431 108 A N 0.417 123.246 122.820 0.016 0.000 1.972 108 A HA -0.215 4.105 4.320 0.000 0.000 0.219 108 A C 2.224 179.818 177.584 0.016 0.000 1.169 108 A CA 1.613 53.660 52.037 0.016 0.000 0.635 108 A CB -0.282 18.725 19.000 0.012 0.000 0.810 108 A HN 0.296 nan 8.150 nan 0.000 0.446 109 K N -0.942 119.468 120.400 0.015 0.000 2.367 109 K HA 0.143 4.463 4.320 0.000 0.000 0.194 109 K C 1.987 178.598 176.600 0.018 0.000 1.027 109 K CA 0.117 56.413 56.287 0.015 0.000 1.075 109 K CB 0.147 32.654 32.500 0.012 0.000 0.845 109 K HN 0.544 nan 8.250 nan 0.000 0.529 110 Q N 0.125 119.939 119.800 0.022 0.000 2.123 110 Q HA -0.039 4.301 4.340 0.000 0.000 0.199 110 Q C 0.954 176.973 176.000 0.031 0.000 0.966 110 Q CA 0.997 56.816 55.803 0.027 0.000 0.845 110 Q CB 0.383 29.141 28.738 0.034 0.000 0.907 110 Q HN 0.001 nan 8.270 nan 0.000 0.439 111 K N -0.208 120.209 120.400 0.030 0.000 2.358 111 K HA 0.136 4.456 4.320 0.000 0.000 0.197 111 K C 1.470 178.085 176.600 0.026 0.000 1.025 111 K CA -0.036 56.270 56.287 0.032 0.000 1.104 111 K CB 0.225 32.746 32.500 0.035 0.000 0.855 111 K HN 0.243 nan 8.250 nan 0.000 0.531 112 M N 1.770 121.383 119.600 0.021 0.000 2.065 112 M HA -0.066 4.414 4.480 0.000 0.000 0.259 112 M C -1.139 175.172 176.300 0.017 0.000 1.069 112 M CA 1.575 56.886 55.300 0.018 0.000 1.110 112 M CB -0.785 31.824 32.600 0.015 0.000 1.328 112 M HN -0.047 nan 8.290 nan 0.000 0.405 121 E N 0.623 120.827 120.200 0.006 0.000 2.225 121 E HA 0.364 4.714 4.350 0.000 0.000 0.202 121 E C 1.037 177.641 176.600 0.006 0.000 0.987 121 E CA 0.294 56.698 56.400 0.006 0.000 1.010 121 E CB -0.224 29.479 29.700 0.005 0.000 1.464 121 E HN 0.149 nan 8.360 nan 0.000 0.508 122 A N 0.655 123.478 122.820 0.006 0.000 2.958 122 A HA 0.522 4.842 4.320 0.000 0.000 0.247 122 A C 1.216 178.804 177.584 0.007 0.000 1.679 122 A CA 0.494 52.535 52.037 0.006 0.000 1.345 122 A CB -0.995 18.008 19.000 0.005 0.000 1.013 122 A HN 0.467 nan 8.150 nan 0.000 0.641 123 A N 0.138 122.963 122.820 0.008 0.000 2.030 123 A HA 0.364 4.684 4.320 0.000 0.000 0.215 123 A C 2.152 179.742 177.584 0.009 0.000 1.164 123 A CA 1.076 53.118 52.037 0.009 0.000 0.697 123 A CB -0.348 18.658 19.000 0.011 0.000 0.827 123 A HN 1.155 nan 8.150 nan 0.000 0.457 124 A N -0.282 122.543 122.820 0.008 0.000 2.178 124 A HA -0.103 4.217 4.320 0.000 0.000 0.218 124 A C 2.122 179.710 177.584 0.006 0.000 1.157 124 A CA 1.252 53.293 52.037 0.008 0.000 0.689 124 A CB -0.509 18.495 19.000 0.006 0.000 0.787 124 A HN 0.362 nan 8.150 nan 0.000 0.465 125 R N -0.331 120.173 120.500 0.006 0.000 2.066 125 R HA -0.081 4.259 4.340 0.000 0.000 0.232 125 R C 2.052 178.356 176.300 0.007 0.000 1.131 125 R CA 1.768 57.872 56.100 0.006 0.000 0.955 125 R CB -0.596 29.707 30.300 0.006 0.000 0.851 125 R HN 0.625 nan 8.270 nan 0.000 0.432 126 M N 0.227 119.832 119.600 0.008 0.000 2.065 126 M HA -0.224 4.256 4.480 0.000 0.000 0.259 126 M C 2.039 178.345 176.300 0.010 0.000 1.069 126 M CA 1.747 57.053 55.300 0.009 0.000 1.110 126 M CB -0.248 32.359 32.600 0.011 0.000 1.328 126 M HN 0.050 nan 8.290 nan 0.000 0.405 127 I N 0.938 121.513 120.570 0.010 0.000 2.208 127 I HA -0.244 3.926 4.170 0.000 0.000 0.245 127 I C 2.684 178.805 176.117 0.006 0.000 1.097 127 I CA 1.663 62.969 61.300 0.009 0.000 1.363 127 I CB -0.922 37.084 38.000 0.010 0.000 1.051 127 I HN 0.353 nan 8.210 nan 0.000 0.413 128 A N 0.270 123.093 122.820 0.005 0.000 1.865 128 A HA -0.144 4.176 4.320 0.000 0.000 0.217 128 A C 2.518 180.104 177.584 0.003 0.000 1.191 128 A CA 1.987 54.026 52.037 0.003 0.000 0.623 128 A CB -1.618 17.384 19.000 0.003 0.000 0.826 128 A HN 0.443 nan 8.150 nan 0.000 0.444 129 G N -0.976 107.826 108.800 0.005 0.000 2.422 129 G HA2 -0.133 3.827 3.960 0.000 0.000 0.218 129 G HA3 -0.133 3.827 3.960 0.000 0.000 0.218 129 G C 1.804 176.708 174.900 0.006 0.000 1.146 129 G CA 1.364 46.467 45.100 0.005 0.000 0.769 129 G HN 0.497 nan 8.290 nan 0.000 0.547 130 S N 0.876 116.580 115.700 0.007 0.000 2.371 130 S HA 0.087 4.557 4.470 0.000 0.000 0.224 130 S C 2.774 177.378 174.600 0.006 0.000 1.029 130 S CA 1.032 59.237 58.200 0.009 0.000 0.978 130 S CB -0.274 62.933 63.200 0.012 0.000 0.833 130 S HN 0.570 nan 8.310 nan 0.000 0.466 131 A N 1.867 124.690 122.820 0.004 0.000 1.873 131 A HA -0.039 4.281 4.320 0.000 0.000 0.215 131 A C 2.116 179.700 177.584 0.000 0.000 1.186 131 A CA 1.136 53.173 52.037 0.000 0.000 0.616 131 A CB -0.416 18.583 19.000 -0.002 0.000 0.823 131 A HN 0.367 nan 8.150 nan 0.000 0.442 132 R N 0.299 120.799 120.500 0.001 0.000 2.189 132 R HA -0.063 4.277 4.340 0.000 0.000 0.218 132 R C 1.955 178.256 176.300 0.001 0.000 1.074 132 R CA 1.269 57.369 56.100 0.001 0.000 0.991 132 R CB -0.191 30.110 30.300 0.001 0.000 0.883 132 R HN 0.672 nan 8.270 nan 0.000 0.457 133 S N -0.664 115.037 115.700 0.003 0.000 2.650 133 S HA 0.011 4.481 4.470 0.000 0.000 0.219 133 S C 1.509 176.111 174.600 0.003 0.000 0.960 133 S CA 0.145 58.347 58.200 0.003 0.000 0.925 133 S CB 0.228 63.431 63.200 0.004 0.000 0.775 133 S HN 0.225 nan 8.310 nan 0.000 0.525 134 M N 1.243 120.845 119.600 0.003 0.000 2.492 134 M HA 0.320 4.800 4.480 0.000 0.000 0.255 134 M C 0.808 177.108 176.300 0.001 0.000 1.139 134 M CA 0.133 55.434 55.300 0.003 0.000 1.096 134 M CB 0.420 33.022 32.600 0.003 0.000 1.360 134 M HN 0.440 nan 8.290 nan 0.000 0.480 135 G N 1.023 109.823 108.800 -0.000 0.000 2.329 135 G HA2 0.520 4.480 3.960 0.000 0.000 0.309 135 G HA3 0.520 4.480 3.960 0.000 0.000 0.309 135 G C -1.160 173.740 174.900 -0.001 0.000 1.110 135 G CA -0.380 44.720 45.100 -0.001 0.000 0.923 135 G HN 0.055 nan 8.290 nan 0.000 0.430 136 V N 2.837 122.750 119.914 -0.002 0.000 2.547 136 V HA 0.310 4.430 4.120 0.000 0.000 0.299 136 V C -0.001 176.091 176.094 -0.003 0.000 1.040 136 V CA -0.976 61.322 62.300 -0.003 0.000 0.913 136 V CB 1.887 33.706 31.823 -0.007 0.000 0.992 136 V HN 0.657 nan 8.190 nan 0.000 0.449 137 E N 2.562 122.760 120.200 -0.003 0.000 2.316 137 E HA 0.298 4.648 4.350 0.000 0.000 0.275 137 E C -0.912 175.686 176.600 -0.004 0.000 1.029 137 E CA -0.070 56.328 56.400 -0.003 0.000 0.871 137 E CB 1.810 31.509 29.700 -0.002 0.000 1.022 137 E HN 0.406 nan 8.360 nan 0.000 0.418 138 V N 3.514 123.426 119.914 -0.003 0.000 2.417 138 V HA 0.247 4.367 4.120 0.000 0.000 0.291 138 V C 0.269 176.361 176.094 -0.002 0.000 1.024 138 V CA -0.882 61.416 62.300 -0.003 0.000 0.861 138 V CB 1.721 33.543 31.823 -0.002 0.000 0.985 138 V HN 0.340 nan 8.190 nan 0.000 0.436 139 V N 3.790 123.702 119.914 -0.003 0.000 2.539 139 V HA 0.937 5.057 4.120 0.000 0.000 0.292 139 V C 0.740 176.833 176.094 -0.002 0.000 1.045 139 V CA 0.571 62.870 62.300 -0.002 0.000 0.945 139 V CB 0.794 32.616 31.823 -0.002 0.000 0.993 139 V HN 1.409 nan 8.190 nan 0.000 0.464 140 G N 2.970 111.769 108.800 -0.001 0.000 2.663 140 G HA2 0.393 4.353 3.960 0.000 0.000 0.686 140 G HA3 0.393 4.353 3.960 0.000 0.000 0.686 140 G C 0.068 174.968 174.900 -0.000 0.000 1.288 140 G CA -0.370 44.730 45.100 -0.001 0.000 0.836 140 G HN 2.028 nan 8.290 nan 0.000 0.584 141 A N 0.000 122.820 122.820 0.000 0.000 2.254 141 A HA 0.000 4.320 4.320 0.000 0.000 0.244 141 A CA 0.000 52.037 52.037 0.001 0.000 0.836 141 A CB 0.000 19.001 19.000 0.001 0.000 0.831 141 A HN 0.000 nan 8.150 nan 0.000 0.486